1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane

C33H46N6O3S — CID 142385766

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane (PubChem CID 142385766) has the molecular formula C33H46N6O3S and a molecular weight of 606.84 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane
• PubChem CID: 142385766
• Molecular Formula: C33H46N6O3S
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.34
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCCCC5)ccc34)cc2)no1.CCC.[H][H].[H][H]
• InChI: InChI=1S/C30H34N6O3S.C3H8.2H2/c1-30(2,3)26-18-27(34-39-26)33-28(37)31-21-9-7-20(8-10-21)23-19-36-24-12-11-22(17-25(24)40-29(36)32-23)38-16-15-35-13-5-4-6-14-35;1-3-2;;/h7-12,17-19H,4-6,13-16H2,1-3H3,(H2,31,33,34,37);3H2,1-2H3;2*1H
• InChIKey: KCJJQMCUWHULRA-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 96.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane (CID 142385766) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCCCC5)ccc34)cc2)no1.CCC.[H][H].[H][H].

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane?

The InChIKey is KCJJQMCUWHULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S.C3H8.2H2/c1-30(2,3)26-18-27(34-39-26)33-28(37)31-21-9-7-20(8-10-21)23-19-36-24-12-11-22(17-25(24)40-29(36)32-23)38-16-15-35-13-5-4-6-14-35;1-3-2;;/h7-12,17-19H,4-6,13-16H2,1-3H3,(H2,31,33,34,37);3H2,1-2H3;2*1H.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane has a molecular weight of 606.84 g/mol, XLogP of 8.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane is sourced from PubChem (CID 142385766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).